CHEBI:187898 - (Z)-glucobrassicin(1−)

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name (Z)-glucobrassicin(1−)
ChEBI ID CHEBI:187898
ChEBI ASCII Name (Z)-glucobrassicin(1-)
Stars This entity has been manually annotated by a third party.
Submitter Kristian Axelsen
Supplier Information
Download Molfile XML SDF
Formula C16H19N2O9S2
Net Charge -1
Average Mass 447.450
Monoisotopic Mass 447.05375
InChI InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/p-1/b18-12-/t11-,13-,14+,15-,16+/m1/s1
InChIKey DNDNWOWHUWNBCK-PIAXYHQTSA-M
SMILES [C@H]1(S/C(=N\OS([O-])(=O)=O)/CC=2C3=CC=CC=C3NC2)[C@H](O)[C@H]([C@@H]([C@H](O1)CO)O)O
Roles Classification
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
(via glucosinolate )
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ChEBI Ontology
Outgoing (Z)-glucobrassicin(1−) (CHEBI:187898) is a indolylmethylglucosinolate (CHEBI:24796)
Synonym Source
(Z)-glucobrassicin UniProt
Manual Xref Database
CPD-1863 MetaCyc accession
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